General Information of the Compound
| Compound ID |
CP0446652
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| Compound Name |
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[6-chloro-3-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1,4-benzoxazin-4-yl]propanoic acid
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| Structure |
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| Formula |
C22H28ClN3O8
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| Molecular Weight |
497.932
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| Canonical SMILES |
NC(CO)(CO)CO.C[C@@H](Oc1cc2OCC(=O)N(CCC(O)=O)c2cc1Cl)c1ccccn1
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| InChI |
InChI=1S/C18H17ClN2O5.C4H11NO3/c1-11(13-4-2-3-6-20-13)26-15-9-16-14(8-12(15)19)21(7-5-18(23)24)17(22)10-25-16;5-4(1-6,2-7)3-8/h2-4,6,8-9,11H,5,7,10H2,1H3,(H,23,24);6-8H,1-3,5H2/t11-;/m1./s1
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| InChIKey |
NFWBNFYQBILOHG-RFVHGSKJSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound